1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C21H26N4O2S2 — CID 4556698

About 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4556698) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 4556698
• Molecular Formula: C21H26N4O2S2
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.15
• IUPAC Name: 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: CCCn1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3OCC)s2)c1C
• InChI: InChI=1S/C21H26N4O2S2/c1-5-11-25-14(3)12-16(15(25)4)18(26)13-28-21-24-23-20(29-21)22-17-9-7-8-10-19(17)27-6-2/h7-10,12H,5-6,11,13H2,1-4H3,(H,22,23)
• InChIKey: WTVZJNFYBZBAFZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4556698) is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CCCn1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3OCC)s2)c1C.

What is the InChIKey of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is WTVZJNFYBZBAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-5-11-25-14(3)12-16(15(25)4)18(26)13-28-21-24-23-20(29-21)22-17-9-7-8-10-19(17)27-6-2/h7-10,12H,5-6,11,13H2,1-4H3,(H,22,23).

What are the key properties of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 430.60 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4556698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).